[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine

• ChemBase ID: 694006
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(cn(nc1)C)CN(Cc1cc2c(c(c1)OC)OCO2)C(C)C
• Canonical SMILES: COc1cc(CN(C(C)C)Cc2cnn(c2)C)cc2c1OCO2
• InChI: InChI=1S/C17H23N3O3/c1-12(2)20(10-14-7-18-19(3)8-14)9-13-5-15(21-4)17-16(6-13)22-11-23-17/h5-8,12H,9-11H2,1-4H3
• InChIKey: VCNKFRRUHZRPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: isopropyl[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.06431898
• LogD (pH = 7.4): 1.6857078
• Log P: 2.3059208
• Molar Refractivity: 99.5142 cm^3
• Polarizability: 34.20597 Å^3
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -2.43
• Polar Surface Area: 48.75 Å^2
• Rotatable Bonds: 6